[4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate

C25H18F2N2O6S — CID 162660738

IUPAC[4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate
SMILESO=C1/C(=C/c2cccc(F)c2)CN(S(=O)(=O)c2ccc(O[N+](=O)[O-])cc2)C/C1=C\c1cccc(F)c1
InChIInChI=1S/C25H18F2N2O6S/c26-21-5-1-3-17(13-21)11-19-15-28(16-20(25(19)30)12-18-4-2-6-22(27)14-18)36(33,34)24-9-7-23(8-10-24)35-29(31)32/h1-14H,15-16H2/b19-11+,20-12+
InChIKeyFIZFABVGHGLXKZ-AYKLPDECSA-N
MW512.49 g/mol
LogP4.28
Rot. Bonds6

About [4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate

[4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate (PubChem CID 162660738) has the molecular formula C25H18F2N2O6S and a molecular weight of 512.49 g/mol. Its IUPAC name is [4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate.

Molecular Properties

Compound Name[4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate
PubChem CID162660738
Molecular FormulaC25H18F2N2O6S
Molecular Weight512.49 g/mol
Exact Mass512.09
IUPAC Name[4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate
SMILESO=C1/C(=C/c2cccc(F)c2)CN(S(=O)(=O)c2ccc(O[N+](=O)[O-])cc2)C/C1=C\c1cccc(F)c1
InChIInChI=1S/C25H18F2N2O6S/c26-21-5-1-3-17(13-21)11-19-15-28(16-20(25(19)30)12-18-4-2-6-22(27)14-18)36(33,34)24-9-7-23(8-10-24)35-29(31)32/h1-14H,15-16H2/b19-11+,20-12+
InChIKeyFIZFABVGHGLXKZ-AYKLPDECSA-N
XLogP4.28
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one
CID 175462837
3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 78158196
(3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 8833143
4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile
CID 162661220
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73050935
(2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one
CID 6283777
(3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
CID 118107910
N-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide
CID 175442751
1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
CID 123255053
(3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-3-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 155561364
(2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one
CID 5469550
3-[(3-fluorophenyl)methylidene]oxolane-2,5-dione
CID 123467894

Frequently Asked Questions

What is the IUPAC name of [4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate?
The IUPAC name of [4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate (CID 162660738) is [4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate.
What is the SMILES notation for [4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate?
The canonical SMILES for [4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate is O=C1/C(=C/c2cccc(F)c2)CN(S(=O)(=O)c2ccc(O[N+](=O)[O-])cc2)C/C1=C\c1cccc(F)c1.
What is the InChIKey of [4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate?
The InChIKey is FIZFABVGHGLXKZ-AYKLPDECSA-N. The full InChI is InChI=1S/C25H18F2N2O6S/c26-21-5-1-3-17(13-21)11-19-15-28(16-20(25(19)30)12-18-4-2-6-22(27)14-18)36(33,34)24-9-7-23(8-10-24)35-29(31)32/h1-14H,15-16H2/b19-11+,20-12+.
What are the key properties of [4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate?
[4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate has a molecular weight of 512.49 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylphenyl] nitrate is sourced from PubChem (CID 162660738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).